1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C11H9ClN2O2S — CID 62404842

IUPAC1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2ccc(=O)[nH]c2=S)cc1Cl
InChIInChI=1S/C11H9ClN2O2S/c1-16-9-3-2-7(6-8(9)12)14-5-4-10(15)13-11(14)17/h2-6H,1H3,(H,13,15,17)
InChIKeyUDLOLWBUIHPKRR-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.56
Rot. Bonds2

About 1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 62404842) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID62404842
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2ccc(=O)[nH]c2=S)cc1Cl
InChIInChI=1S/C11H9ClN2O2S/c1-16-9-3-2-7(6-8(9)12)14-5-4-10(15)13-11(14)17/h2-6H,1H3,(H,13,15,17)
InChIKeyUDLOLWBUIHPKRR-UHFFFAOYSA-N
XLogP2.56
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 62404842) is 1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-n2ccc(=O)[nH]c2=S)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is UDLOLWBUIHPKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c1-16-9-3-2-7(6-8(9)12)14-5-4-10(15)13-11(14)17/h2-6H,1H3,(H,13,15,17).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 268.73 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62404842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).